3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide

C21H29N5O — CID 56715838

IUPAC3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide
SMILESCCn1cc(NC(=O)c2cccc(CN3CC[C@@H]4CCCC[C@H]4C3)c2)nn1
InChIInChI=1S/C21H29N5O/c1-2-26-15-20(23-24-26)22-21(27)18-9-5-6-16(12-18)13-25-11-10-17-7-3-4-8-19(17)14-25/h5-6,9,12,15,17,19H,2-4,7-8,10-11,13-14H2,1H3,(H,22,27)/t17-,19-/m0/s1
InChIKeyXYDGZLGNWZWAML-HKUYNNGSSA-N
MW367.50 g/mol
LogP3.56
Rot. Bonds5

About 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide

3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide (PubChem CID 56715838) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide
PubChem CID56715838
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide
SMILESCCn1cc(NC(=O)c2cccc(CN3CC[C@@H]4CCCC[C@H]4C3)c2)nn1
InChIInChI=1S/C21H29N5O/c1-2-26-15-20(23-24-26)22-21(27)18-9-5-6-16(12-18)13-25-11-10-17-7-3-4-8-19(17)14-25/h5-6,9,12,15,17,19H,2-4,7-8,10-11,13-14H2,1H3,(H,22,27)/t17-,19-/m0/s1
InChIKeyXYDGZLGNWZWAML-HKUYNNGSSA-N
XLogP3.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide?
The IUPAC name of 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide (CID 56715838) is 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide.
What is the SMILES notation for 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide?
The canonical SMILES for 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide is CCn1cc(NC(=O)c2cccc(CN3CC[C@@H]4CCCC[C@H]4C3)c2)nn1.
What is the InChIKey of 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide?
The InChIKey is XYDGZLGNWZWAML-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-26-15-20(23-24-26)22-21(27)18-9-5-6-16(12-18)13-25-11-10-17-7-3-4-8-19(17)14-25/h5-6,9,12,15,17,19H,2-4,7-8,10-11,13-14H2,1H3,(H,22,27)/t17-,19-/m0/s1.
What are the key properties of 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide?
3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide has a molecular weight of 367.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-N-(1-ethyltriazol-4-yl)benzamide is sourced from PubChem (CID 56715838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).